[gmx-users] difference in energy when using -nb cpu

[Rafael I. Silverman y de la Vega]

Thanks!
I hadnt quite put together that the different hardware calculates things in
different orders, giving different results.


On Tue, Apr 1, 2014 at 9:42 AM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> Not so far. You are comparing the results of two different chaotic
> processes - see
> http://www.gromacs.org/Documentation/Terminology/Reproducibility
>
> Mark
>
>
> On Tue, Apr 1, 2014 at 1:05 AM, Rafael I. Silverman y de la Vega <
> rsilverm at ucsc.edu> wrote:
>
> > Hi all,
> > I am running a nvt position restrained equilibration step on a protein,
> > with the native GPU accelerated run, I get
> > Potential Energy  = -5.4152162e+05
> > Maximum force     =  2.4561725e+02 on atom 2350
> > Norm of force     =  5.0402722e+00
> >
> > but same .tpr file I get with -nb cpu
> >
> > Potential Energy  = -5.4509656e+05
> > Maximum force     =  1.5848671e+02 on atom 2350
> > Norm of force     =  3.1396613e+00
> >
> > Does this indicate I have bad combination of parameters?
> > Thanks
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